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TbNdTmTh2

Alexandria ALEX

Alex-ID: agm005000340 · Space group: Cmcm (#63)

Basic Information

Formula
TbNdTmTh2
Alex-ID
agm005000340
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
348.58
ų
Cell a
6.6780
Å
Cell b
6.6721
Å
Cell c
8.5049
Å
α angle
113.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdTmTh2
Tb
2.00 · 20.0%
Nd
2.00 · 20.0%
Tm
2.00 · 20.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4255
eV/atom
Formation energy
0.4127
eV/atom
Corrected total energy
-53.3153
eV
Raw total energy
-53.3153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.3373
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

TbTmTh2 Nd

Computed at

2022-07-04 16:37:02.883976

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005000340).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005000340
data_agm005000340
_cell_length_a     6.67796
_cell_length_b     6.67214
_cell_length_c     8.50494
_cell_angle_alpha  113.09466
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.57909
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.75000 0.75598 0.51196 1.00000
  Tb2 Tb 0.25000 0.24402 0.48804 1.00000
  Nd1 Nd 0.25000 0.65282 0.30564 1.00000
  Nd2 Nd 0.75000 0.34718 0.69436 1.00000
  Tm1 Tm 0.25000 0.84909 0.69818 1.00000
  Tm2 Tm 0.75000 0.15091 0.30182 1.00000
  Th1 Th 0.50000 0.24732 0.00000 1.00000
  Th2 Th 0.00000 0.75268 1.00000 1.00000
  Th3 Th 0.50000 0.75268 1.00000 1.00000
  Th4 Th 0.00000 0.24732 0.00000 1.00000
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